N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide

C13H12N2O2S — CID 6879884

IUPACN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIInChI=1S/C13H12N2O2S/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12/h2-9H,1H3,(H,15,16)/b14-9+
InChIKeyBLSZOPICNFVFMO-NTEUORMPSA-N
MW260.32 g/mol
LogP2.77
Rot. Bonds4

About N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide

N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 6879884) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide
PubChem CID6879884
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIInChI=1S/C13H12N2O2S/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12/h2-9H,1H3,(H,15,16)/b14-9+
InChIKeyBLSZOPICNFVFMO-NTEUORMPSA-N
XLogP2.77
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide (CID 6879884) is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide is CSc1ccc(/C=N/NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is BLSZOPICNFVFMO-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-18-11-6-4-10(5-7-11)9-14-15-13(16)12-3-2-8-17-12/h2-9H,1H3,(H,15,16)/b14-9+.
What are the key properties of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide?
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).